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All results from a given calculation for GeO2 (Germanium dioxide)

using model chemistry: HSEh1PBE/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at HSEh1PBE/cc-pVDZ
 hartrees
Energy at 0K-2226.952635
Energy at 298.15K 
HF Energy-2226.952635
Nuclear repulsion energy176.637743
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HSEh1PBE/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 892 858 0.00 29.62 0.15 0.26
2 Σu 1069 1028 51.25 0.00 0.00 0.00
3 Πu 203 195 33.72 0.00 0.00 0.00
3 Πu 203 195 33.72 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1183.1 cm-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 1138.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/cc-pVDZ
B
0.19840

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.000
O2 0.000 0.000 1.630
O3 0.000 0.000 -1.630

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.62971.6297
O21.62973.2595
O31.62973.2595

picture of Germanium dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 Ge1 O3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.778      
2 O -0.389      
3 O -0.389      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.203 0.000 0.000
y 0.000 -24.203 0.000
z 0.000 0.000 -36.100
Traceless
 xyz
x 5.948 0.000 0.000
y 0.000 5.948 0.000
z 0.000 0.000 -11.897
Polar
3z2-r2-23.793
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.758 0.000 0.000
y 0.000 2.758 0.000
z 0.000 0.000 5.797


<r2> (average value of r2) Å2
<r2> 60.090
(<r2>)1/2 7.752